ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate

C15H15N3O4S — CID 69380425

IUPACethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1nc(Sc2ccccc2)n(C)n1
InChIInChI=1S/C15H15N3O4S/c1-3-22-14(21)12(20)9-11(19)13-16-15(18(2)17-13)23-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyBLHDLCGQLUEGTA-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.67
Rot. Bonds7

About ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate

ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate (PubChem CID 69380425) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate
PubChem CID69380425
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Nameethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1nc(Sc2ccccc2)n(C)n1
InChIInChI=1S/C15H15N3O4S/c1-3-22-14(21)12(20)9-11(19)13-16-15(18(2)17-13)23-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyBLHDLCGQLUEGTA-UHFFFAOYSA-N
XLogP1.67
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate (CID 69380425) is ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1nc(Sc2ccccc2)n(C)n1.
What is the InChIKey of ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate?
The InChIKey is BLHDLCGQLUEGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-3-22-14(21)12(20)9-11(19)13-16-15(18(2)17-13)23-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate?
ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate has a molecular weight of 333.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-5-phenylsulfanyl-1,2,4-triazol-3-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 69380425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).